2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrate

2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrate

The asymmetric unit of the title compound, C18H17ClN2O2·0.5H2O, contains two organic molecules and one solvent water molecule. In each organic molecule, the cyclohexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring i...

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Main Authors: Fang-Ming Wang, Zhong-Xia Wang, Xiao-Lei Hu, Guang-Fan Han
Format: Article
Language:English
Published: International Union of Crystallography 2012-03-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536812003807
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spelling doaj-40dfceefc6dc4190971361f8819e0bb72020-11-25T02:43:27ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682012-03-01683o823o82310.1107/S16005368120038072-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrateFang-Ming WangZhong-Xia WangXiao-Lei HuGuang-Fan HanThe asymmetric unit of the title compound, C18H17ClN2O2·0.5H2O, contains two organic molecules and one solvent water molecule. In each organic molecule, the cyclohexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113 (3) Å in one molecule and 0.089 (3) Å in the other molecule] and is approximately perpendicular to the chlorophenyl ring [dihedral angle = 86.43 (15)° in one molecule and 89.73 (15)° in the other molecule]. Intermolecular N—H...N, N—H...O, O—H...O and O—H...Cl hydrogen bonding is present in the crystal.http://scripts.iucr.org/cgi-bin/paper?S1600536812003807
collection DOAJ
language English
format Article
sources DOAJ
author Fang-Ming Wang
Zhong-Xia Wang
Xiao-Lei Hu
Guang-Fan Han
spellingShingle Fang-Ming Wang
Zhong-Xia Wang
Xiao-Lei Hu
Guang-Fan Han
2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrate
Acta Crystallographica Section E
author_facet Fang-Ming Wang
Zhong-Xia Wang
Xiao-Lei Hu
Guang-Fan Han
author_sort Fang-Ming Wang
title 2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrate
title_short 2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrate
title_full 2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrate
title_fullStr 2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrate
title_full_unstemmed 2-Amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile hemihydrate
title_sort 2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4h-chromene-3-carbonitrile hemihydrate
publisher International Union of Crystallography
series Acta Crystallographica Section E
issn 1600-5368
publishDate 2012-03-01
description The asymmetric unit of the title compound, C18H17ClN2O2·0.5H2O, contains two organic molecules and one solvent water molecule. In each organic molecule, the cyclohexene ring adopts an envelope conformation with the C atom connecting the two methyl groups on the flap; the 4H-pyran ring is nearly planar [maximum deviation = 0.113 (3) Å in one molecule and 0.089 (3) Å in the other molecule] and is approximately perpendicular to the chlorophenyl ring [dihedral angle = 86.43 (15)° in one molecule and 89.73 (15)° in the other molecule]. Intermolecular N—H...N, N—H...O, O—H...O and O—H...Cl hydrogen bonding is present in the crystal.
url http://scripts.iucr.org/cgi-bin/paper?S1600536812003807
work_keys_str_mv AT fangmingwang 2amino42chlorophenyl77dimethyl5oxo5678tetrahydro4hchromene3carbonitrilehemihydrate
AT zhongxiawang 2amino42chlorophenyl77dimethyl5oxo5678tetrahydro4hchromene3carbonitrilehemihydrate
AT xiaoleihu 2amino42chlorophenyl77dimethyl5oxo5678tetrahydro4hchromene3carbonitrilehemihydrate
AT guangfanhan 2amino42chlorophenyl77dimethyl5oxo5678tetrahydro4hchromene3carbonitrilehemihydrate
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